3-(4-Fluoro-phenyl)-5,7-dimethyl-pyrido[3,4-e][1,2,4]triazine

ID: ALA81454

Chembl Id: CHEMBL81454

Cas Number: 121845-78-1

PubChem CID: 516627

Max Phase: Preclinical

Molecular Formula: C14H11FN4

Molecular Weight: 254.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2nnc(-c3ccc(F)cc3)nc2c(C)n1

Standard InChI:  InChI=1S/C14H11FN4/c1-8-7-12-13(9(2)16-8)17-14(19-18-12)10-3-5-11(15)6-4-10/h3-7H,1-2H3

Standard InChI Key:  CCDSSJHYLBLXRY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA81454

   3-(4-Fluoro-phenyl)-5,7-dimethyl-pyrido(3,4-e)(1,2,4)triazine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 254.27

Molecular Weight (Monoisotopic): 254.0968

AlogP: 2.84

#Rotatable Bonds: 1

Polar Surface Area: 51.56

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.72

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -1.47

References

1. Reich MF, Fabio PF, Lee VJ, Kuck NA, Testa RT..  (1989)  Pyrido[3,4-e]-1,2,4-triazines and related heterocycles as potential antifungal agents.,  32  (11): [PMID:2810336] [10.1021/jm00131a010]

Source

Source(1):

• Scientific Literature